6-tert-butyl-3-(4-methoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

• ChemBase编号: 240843
• 分子式: C20H25NO2S
• 平均质量: 343.483
• 单一同位素质量: 343.16060005
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)c1c(N)sc2c1CCC(C2)C(C)(C)C
• InChI: InChI=1S/C20H25NO2S/c1-20(2,3)13-7-10-15-16(11-13)24-19(21)17(15)18(22)12-5-8-14(23-4)9-6-12/h5-6,8-9,13H,7,10-11,21H2,1-4H3
• InChIKey: YENGKNWKJZXNQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-3-(4-methoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• IUPAC传统名: 6-tert-butyl-3-(4-methoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• 别名: (2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothien-3-yl)(4-methoxyphenyl)methanone

登记号

• MDL号: MFCD06363456
• PubChem SID: 164296753
• PubChem CID: 4868424

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.945787
• LogD (pH = 7.4): 5.945787
• Log P: 5.945787
• 摩尔折射率: 99.6564 cm^3
• 极化性: 38.126995 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 6.329

产品相关信息

• 纯度: 95%